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Showing structure for CHEM022272: Telbivudine
159269 -OEChem-09042101263D 31 32 0 1 0 0 0 0 0999 V2000 1.5971 0.1926 -0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 -1.6882 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 2.8489 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -2.8041 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 0.4504 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -0.5903 -0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 -1.1708 -0.0831 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -0.6230 0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9358 -0.8922 -0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6300 -1.0884 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 0.5083 -0.2681 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6250 1.8614 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 0.7350 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 -1.6091 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 1.1510 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 0.1352 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 2.5835 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -0.3323 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -1.7838 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 -2.1280 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -0.4521 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 0.5674 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 2.1250 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 1.8821 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 1.4762 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 -1.8693 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 -1.8874 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 3.7014 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0172 2.7155 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 2.9140 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 3.2438 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 159269 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 14 13 9 2 15 7 3 4 12 5 11 6 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.56 11 0.28 12 0.28 13 -0.04 14 0.69 15 -0.12 16 0.62 17 0.14 2 -0.68 25 0.15 26 0.4 27 0.37 28 0.4 3 -0.68 4 -0.57 5 -0.57 6 -0.47 7 -0.49 8 0.28 9 0.58 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 8 9 10 11 rings 6 6 7 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00026E2500000001 > <PUBCHEM_MMFF94_ENERGY> 40.2836 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.753 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18413668010961930512 10967382 1 18411418457421441733 11132069 177 18202277005223130811 12251169 10 18409724054395057610 12403260 363 18340759347990563621 12932764 1 17604136073831934302 13140716 1 18337668727788976683 13538477 17 18336261331478000951 14144814 61 18409728426423819162 14787075 74 16961257397512855186 15442244 35 18338514145293981392 15536298 74 18412825811241550264 15669948 3 18271241750034787567 15775835 57 18335425685608624044 16945 1 18411983554789893919 17802600 8 18337386054616564913 1813 80 17097777860098291866 18186145 218 18059019358733539873 20510252 161 18201439143034812369 20559304 39 18408604725814506168 20671657 1 18336273405074376684 21501502 16 18269550696808548382 21524375 3 18264209115118773279 22094290 62 18410854343753156512 22445834 79 18114455652532043666 2255824 54 17967816055047820882 22854114 111 18333449863155468912 23402539 116 18200297849975567919 23557571 272 17702099381791313594 23559900 14 18272368668133566366 2748010 2 17836365951911483951 44154327 71 18338241573637327933 474 4 17678741356744830412 6333272 397 18411700959179964985 69090 78 18341888585044979135 7097593 13 18189041019739558426 7364860 26 18412544327785479918 74978 22 18410573989757804310 7832392 63 18410290285893449088 9709674 26 18413393141576908175 9981440 41 17758394463365535872 > <PUBCHEM_SHAPE_MULTIPOLES> 310.54 6.39 2.7 0.79 1.1 0.77 -0.05 0.97 -0.61 -0.13 0.18 -0.33 0 -0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 651.134 > <PUBCHEM_SHAPE_VOLUME> 176.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022272: Telbivudine
